Geometry & MOs

Info

ID:

16407

PubChem CID:

467177

Reduced:

SN2O10C34H34 (1)

Stoich.:

AB2C10D34E34 (1)

Weight, g/mol:

662.193416

ΔHf, kcal/mol:

-168.74

Dipole, Da:

11.9

IP(EA), eV:

 -9.8(-1.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3R,4R,5R,6R,7R)-2,7-dibenzyl-3,6-bis[(4-nitrophenyl)methoxy]-1,1-dioxothiepane-4,5-diol

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@@H]([C@H]([C@H]([C@H](S2(=O)=O)CC3=CC=CC=C3)OCC4=CC=C(C=C4)[N+](=O)[O-])O)O)OCC5=CC=C(C=C5)[N+](=O)[O-]

DOS

IR

Vibrations